4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid

C11H6BrN3O4 — CID 116858095

IUPAC4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccc3[nH]c(=O)[nH]c3c2)c1Br
InChIInChI=1S/C11H6BrN3O4/c12-7-8(10(16)17)15-19-9(7)4-1-2-5-6(3-4)14-11(18)13-5/h1-3H,(H,16,17)(H2,13,14,18)
InChIKeyASZHOBPLPYGZHO-UHFFFAOYSA-N
MW324.09 g/mol
LogP1.97
Rot. Bonds2

About 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid

4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 116858095) has the molecular formula C11H6BrN3O4 and a molecular weight of 324.09 g/mol. Its IUPAC name is 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID116858095
Molecular FormulaC11H6BrN3O4
Molecular Weight324.09 g/mol
Exact Mass322.95
IUPAC Name4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccc3[nH]c(=O)[nH]c3c2)c1Br
InChIInChI=1S/C11H6BrN3O4/c12-7-8(10(16)17)15-19-9(7)4-1-2-5-6(3-4)14-11(18)13-5/h1-3H,(H,16,17)(H2,13,14,18)
InChIKeyASZHOBPLPYGZHO-UHFFFAOYSA-N
XLogP1.97
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.09
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid (CID 116858095) is 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1noc(-c2ccc3[nH]c(=O)[nH]c3c2)c1Br.
What is the InChIKey of 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is ASZHOBPLPYGZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O4/c12-7-8(10(16)17)15-19-9(7)4-1-2-5-6(3-4)14-11(18)13-5/h1-3H,(H,16,17)(H2,13,14,18).
What are the key properties of 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid?
4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 324.09 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 116858095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).